2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid

C19H21N3O5 — CID 166126236

IUPAC2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(Cc1cccnc1)NC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C19H21N3O5/c23-15-6-3-13(4-7-15)5-8-17(24)22-16(19(27)21-12-18(25)26)10-14-2-1-9-20-11-14/h1-4,6-7,9,11,16,23H,5,8,10,12H2,(H,21,27)(H,22,24)(H,25,26)
InChIKeyBCSIDIRNSNWDFI-UHFFFAOYSA-N
MW371.39 g/mol
LogP0.65
Rot. Bonds9

About 2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid

2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid (PubChem CID 166126236) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid
PubChem CID166126236
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(Cc1cccnc1)NC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C19H21N3O5/c23-15-6-3-13(4-7-15)5-8-17(24)22-16(19(27)21-12-18(25)26)10-14-2-1-9-20-11-14/h1-4,6-7,9,11,16,23H,5,8,10,12H2,(H,21,27)(H,22,24)(H,25,26)
InChIKeyBCSIDIRNSNWDFI-UHFFFAOYSA-N
XLogP0.65
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18492200
(2S)-N-(3-fluoro-2-oxopropyl)-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 155550028
(2R)-N,N-dimethyl-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanamide
CID 95617732
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 46878831
2-[[(2S)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 177460620
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 24984495
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 18971166
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid;butane;propane
CID 144964446
(2S)-2-[[2-(methylamino)acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 175888348
2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71352371

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid (CID 166126236) is 2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid is O=C(O)CNC(=O)C(Cc1cccnc1)NC(=O)CCc1ccc(O)cc1.
What is the InChIKey of 2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid?
The InChIKey is BCSIDIRNSNWDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c23-15-6-3-13(4-7-15)5-8-17(24)22-16(19(27)21-12-18(25)26)10-14-2-1-9-20-11-14/h1-4,6-7,9,11,16,23H,5,8,10,12H2,(H,21,27)(H,22,24)(H,25,26).
What are the key properties of 2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid?
2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 0.65, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid is sourced from PubChem (CID 166126236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).